/3H2O/3Agua-solo/gas CONF1_orca

Title:	/3H2O/3Agua-solo/gas CONF1_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495979
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H6O3
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

9
/3H2O/3Agua-solo/gas CONF1_orca
O	-1.485717	0.646981	0.084047
H	-0.612268	1.066972	0.157860
H	-1.871994	0.994649	-0.720355
O	0.187335	-1.598132	-0.093724
H	0.142478	-2.109031	0.716210
H	-0.604220	-1.032118	-0.082957
O	1.326757	0.965815	0.113748
H	1.225851	-0.001316	0.079294
H	1.766438	1.204221	-0.704027

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.957677
O1	H2	0.971985
O4	H5	0.958657
O4	H6	0.973163
O7	H9	0.958599
O7	H8	0.972991

Total SCF energy

	Value	Units
Total Energy	-228.82134768	Eh
Nuclear Repulsion	84.50446178	Eh
Electronic Energy	-313.32580947	Eh
One Electron Energy	-483.20750637	Eh
Two Electron Energy	169.88169690	Eh
Potential Energy	-456.32918560	Eh
Kinetic Energy	227.50783791	Eh
Virial Ratio	2.00577347

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00871	-0.01684	-0.02555
y	0.07828	-0.01185	0.06643
z	-0.63436	0.08081	-0.55355
μ [Debye]			1.41859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-228.82134768	Eh
Dispersion correction	-0.0019684	Eh
Final Single Point Energy	-228.80398693	Eh
Nuclear Repulsion	84.50446178	Eh

JOB |

Atomic coordinates [Å]

9
/3H2O/3Agua-solo/gas CONF1_orca
O	-1.486557	0.648437	0.086364
H	-0.610046	1.063348	0.156005
H	-1.871706	0.993200	-0.720384
O	0.188316	-1.599256	-0.092763
H	0.139382	-2.108636	0.717469
H	-0.600979	-1.029752	-0.085199
O	1.330208	0.965933	0.116208
H	1.222114	-0.000237	0.076139
H	1.763929	1.205004	-0.703743

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.958146
O1	H2	0.972251
O4	H5	0.958300
O4	H6	0.973334
O7	H9	0.957908
O7	H8	0.973023

Total SCF energy

	Value	Units
Total Energy	-228.82132107	Eh
Nuclear Repulsion	84.46865886	Eh
Electronic Energy	-313.28997993	Eh
One Electron Energy	-483.12489333	Eh
Two Electron Energy	169.83491339	Eh
Potential Energy	-456.32972027	Eh
Kinetic Energy	227.50839919	Eh
Virial Ratio	2.00577087

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.01768	-0.01534	-0.03301
y	0.07716	-0.01281	0.06434
z	-0.64869	0.08364	-0.56505
μ [Debye]			1.44795

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-228.82132107	Eh
Dispersion correction	-0.00196884	Eh
Final Single Point Energy	-228.80397579	Eh
Nuclear Repulsion	84.46865886	Eh

JOB |

Atomic coordinates [Å]

9
/3H2O/3Agua-solo/gas CONF1_orca
O	-1.485627	0.647195	0.084948
H	-0.611328	1.066065	0.158315
H	-1.871117	0.994152	-0.720698
O	0.188286	-1.597898	-0.093132
H	0.141088	-2.108071	0.716716
H	-0.603018	-1.031351	-0.084981
O	1.327453	0.965706	0.114653
H	1.225186	-0.001236	0.078574
H	1.763738	1.203479	-0.704297

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.958148
O1	H2	0.972231
O4	H5	0.958310
O4	H6	0.973244
O7	H9	0.957893
O7	H8	0.973004

Total SCF energy

	Value	Units
Total Energy	-228.82134810	Eh
Nuclear Repulsion	84.50995957	Eh
Electronic Energy	-313.33130766	Eh
One Electron Energy	-483.21463588	Eh
Two Electron Energy	169.88332822	Eh
Potential Energy	-456.32962696	Eh
Kinetic Energy	227.50827886	Eh
Virial Ratio	2.00577152

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.01305	-0.01597	-0.02902
y	0.07744	-0.01220	0.06524
z	-0.64034	0.08242	-0.55792
μ [Debye]			1.42970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-228.8213481	Eh
Dispersion correction	-0.00196917	Eh
Final Single Point Energy	-228.80397978	Eh
Nuclear Repulsion	84.50995957	Eh

JOB |

Atomic coordinates [Å]

9
/3H2O/3Agua-solo/gas CONF1_orca
O	-1.485627	0.647195	0.084948
H	-0.611328	1.066065	0.158315
H	-1.871117	0.994152	-0.720698
O	0.188286	-1.597898	-0.093132
H	0.141088	-2.108071	0.716716
H	-0.603018	-1.031351	-0.084981
O	1.327453	0.965706	0.114653
H	1.225186	-0.001236	0.078574
H	1.763738	1.203479	-0.704297

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.958148
O1	H2	0.972231
O4	H5	0.958310
O4	H6	0.973244
O7	H9	0.957893
O7	H8	0.973004

Total SCF energy

	Value	Units
Total Energy	-228.82135326	Eh
Nuclear Repulsion	84.50995957	Eh
Electronic Energy	-313.33131283	Eh
One Electron Energy	-483.21485345	Eh
Two Electron Energy	169.88354062	Eh
Potential Energy	-456.32994579	Eh
Kinetic Energy	227.50859253	Eh
Virial Ratio	2.00577016

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.01305	-0.01600	-0.02905
y	0.07744	-0.01221	0.06523
z	-0.64034	0.08235	-0.55799
μ [Debye]			1.42987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-228.82135326	Eh
Dispersion correction	-0.00196917	Eh
Final Single Point Energy	-228.80398494	Eh
Nuclear Repulsion	84.50995957	Eh

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